In Vivo Antifungal Activity and Computational Studies of Some Azole Derivatives against Candida Albicans
Table 4
Physiochemical properties of all azole derivatives (1–15).
Entry
MWa
LogPb
HBDc
HBAd
TPSA (Å)e
RBf
Lipinski/Veber violation
1
268.18
2.25
0
7
93.60
4
0
2
351.27
1.43
1
9
127.47
6
0
3
384.18
1.69
1
7
127.47
6
0
4
333.28
1.03
1
8
127.47
6
0
5
349.73
1.16
1
7
127.47
6
0
6
315.29
0.63
1
7
127.47
6
0
7
367.39
1.04
2
8
77.65
7
0
8
400.3
1.27
2
6
77.65
7
0
9
349.40
0.65
2
7
77.65
7
0
10
365.86
0.79
2
6
77.65
7
0
11
331.2
0.26
2
6
77.65
7
0
12
318.8
4.52
0
1
17.82
3
0
13
285.35
4.14
0
2
30.71
3
0
14
319.79
4.64
0
2
30.71
3
0
15
312.37
3.30
0
2
34.89
4
0
Fluconazole
306.28
1.47
1
7
81.65
5
0
Lipinski/Veber’s rules
≤500
≤5
≤5
≤10
≤140
≤10
≤1
aMolecular weight (MW). bLogarithm of partition coefficient between n-octanol and water (LogP). cNumber of hydrogen bond donors (HBD). dNumber of hydrogen bond acceptors (HBA). eTopological polar surface area (TPSA). fNumber of rotatable bonds (RB).
